3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

C14H14N4O — CID 42631836

IUPAC3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ccc(-c2nnc3cc(C)nc(C)n23)cc1
InChIInChI=1S/C14H14N4O/c1-9-8-13-16-17-14(18(13)10(2)15-9)11-4-6-12(19-3)7-5-11/h4-8H,1-3H3
InChIKeyLHSLRXRZIGQPRB-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.42
Rot. Bonds2

About 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 42631836) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID42631836
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ccc(-c2nnc3cc(C)nc(C)n23)cc1
InChIInChI=1S/C14H14N4O/c1-9-8-13-16-17-14(18(13)10(2)15-9)11-4-6-12(19-3)7-5-11/h4-8H,1-3H3
InChIKeyLHSLRXRZIGQPRB-UHFFFAOYSA-N
XLogP2.42
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 42631836) is 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is COc1ccc(-c2nnc3cc(C)nc(C)n23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is LHSLRXRZIGQPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-8-13-16-17-14(18(13)10(2)15-9)11-4-6-12(19-3)7-5-11/h4-8H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 254.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 42631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).